(2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indole-3,3'-pyrrolidine]-2-one

C33H30N2O3S — CID 101007371

IUPAC(2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indole-3,3'-pyrrolidine]-2-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H]2/C=C/c2ccccc2)cc1
InChIInChI=1S/C33H30N2O3S/c1-25-16-19-28(20-17-25)39(37,38)35-23-22-33(31(35)21-18-26-10-4-2-5-11-26)29-14-8-9-15-30(29)34(32(33)36)24-27-12-6-3-7-13-27/h2-21,31H,22-24H2,1H3/b21-18+/t31-,33+/m1/s1
InChIKeyGIWMEZLVLGVEHP-XSJUDZGYSA-N
MW534.68 g/mol
LogP5.96
Rot. Bonds6

About (2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indole-3,3'-pyrrolidine]-2-one

(2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indole-3,3'-pyrrolidine]-2-one (PubChem CID 101007371) has the molecular formula C33H30N2O3S and a molecular weight of 534.68 g/mol. Its IUPAC name is (2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indole-3,3'-pyrrolidine]-2-one.

Molecular Properties

Compound Name(2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indole-3,3'-pyrrolidine]-2-one
PubChem CID101007371
Molecular FormulaC33H30N2O3S
Molecular Weight534.68 g/mol
Exact Mass534.20
IUPAC Name(2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indole-3,3'-pyrrolidine]-2-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H]2/C=C/c2ccccc2)cc1
InChIInChI=1S/C33H30N2O3S/c1-25-16-19-28(20-17-25)39(37,38)35-23-22-33(31(35)21-18-26-10-4-2-5-11-26)29-14-8-9-15-30(29)34(32(33)36)24-27-12-6-3-7-13-27/h2-21,31H,22-24H2,1H3/b21-18+/t31-,33+/m1/s1
InChIKeyGIWMEZLVLGVEHP-XSJUDZGYSA-N
XLogP5.96
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-phenylspiro[indole-3,3'-pyrrolidine]-2-one
CID 101007357
(2'R,3S)-1-benzyl-2'-(4-bromophenyl)-1'-(4-methylphenyl)sulfonylspiro[indole-3,3'-pyrrolidine]-2-one
CID 101007365
(2'R,3R)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[4-(trifluoromethyl)phenyl]spiro[indole-3,3'-pyrrolidine]-2-one
CID 11813860
3-[[(1R,2S)-2-(4-methylphenyl)-2'-oxospiro[cyclopropane-1,3'-indole]-1'-yl]methyl]benzoic acid
CID 58305344
5,5-dimethyl-1-(4-methylphenyl)sulfonyl-2-[(E)-2-phenylethenyl]piperidine
CID 102436377
9-(4-methylphenyl)sulfonyl-8-[(E)-2-phenylethenyl]-9-azaspiro[5.6]dodecane
CID 165177345
(2S,3S)-1-(4-methylphenyl)sulfonyl-2-phenyl-3-[(E)-2-phenylethenyl]aziridine
CID 15252099
4-(4-methylphenyl)sulfonyl-3-[(E)-2-phenylethenyl]morpholine
CID 162411653
(2S,6R)-3-(4-methylphenyl)sulfonyl-6-phenyl-2-[(E)-2-phenylethenyl]-1,3-oxazinane
CID 16731482
(6aR,11bR)-7-methyl-3-(4-methylphenyl)sulfonyl-1,2,6,6a-tetrahydropyrrolo[2,3-d]carbazol-5-one
CID 138973907
(3R,4S)-1-(4-methylphenyl)sulfonyl-4-phenyl-3-[(Z)-2-phenylethenyl]azetidin-2-one
CID 102167394
1-ethyl-1'-(4-methylphenyl)sulfonylspiro[indole-3,4'-piperidine]-2-one
CID 91904617

Frequently Asked Questions

What is the IUPAC name of (2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indole-3,3'-pyrrolidine]-2-one?
The IUPAC name of (2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indole-3,3'-pyrrolidine]-2-one (CID 101007371) is (2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indole-3,3'-pyrrolidine]-2-one.
What is the SMILES notation for (2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indole-3,3'-pyrrolidine]-2-one?
The canonical SMILES for (2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indole-3,3'-pyrrolidine]-2-one is Cc1ccc(S(=O)(=O)N2CC[C@@]3(C(=O)N(Cc4ccccc4)c4ccccc43)[C@H]2/C=C/c2ccccc2)cc1.
What is the InChIKey of (2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indole-3,3'-pyrrolidine]-2-one?
The InChIKey is GIWMEZLVLGVEHP-XSJUDZGYSA-N. The full InChI is InChI=1S/C33H30N2O3S/c1-25-16-19-28(20-17-25)39(37,38)35-23-22-33(31(35)21-18-26-10-4-2-5-11-26)29-14-8-9-15-30(29)34(32(33)36)24-27-12-6-3-7-13-27/h2-21,31H,22-24H2,1H3/b21-18+/t31-,33+/m1/s1.
What are the key properties of (2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indole-3,3'-pyrrolidine]-2-one?
(2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indole-3,3'-pyrrolidine]-2-one has a molecular weight of 534.68 g/mol, XLogP of 5.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2'R,3S)-1-benzyl-1'-(4-methylphenyl)sulfonyl-2'-[(E)-2-phenylethenyl]spiro[indole-3,3'-pyrrolidine]-2-one is sourced from PubChem (CID 101007371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).